[Wien] Convergence test for MBJ potential.

[Bikash Patra]

Dear Dr. F. Tran

Thank you very much for your reply.

If I want to compare the convergence of the PBE potential
with MBJLDA potential then what exactly needed to be shown?

with regards,
Bikash.

ᐧ

On Sat, Jun 8, 2019 at 11:39 AM <tran at theochem.tuwien.ac.at> wrote:

> Hi,
>
> Yes, you can test the convergence parameters (number of k-points, etc.)
> by looking at the band gap. Since MBJ uses the kinetic-energy density,
> it is recommended to use a IFFt factor of 4 (3rd line in case.in0).
>
> I am not sure to understand what you mean with comparing the
> convergence of the MBJ and PBE.
>
> F. Tran
>
> On Saturday 2019-06-08 07:12, Bikash Patra wrote:
>
> >Date: Sat, 8 Jun 2019 07:12:17
> >From: Bikash Patra <bikash.patra at niser.ac.in>
> >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> >To: wien at zeus.theochem.tuwien.ac.at
> >Subject: [Wien] Convergence test for MBJ potential.
> >
> >Dear wien2k users,
> >
> >I want to compare the potential convergence of the MBJ(
> https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.102.226401)
> >and PBE functional. Now MBJ potential does not correspond to any XC
> functional. For calculation,
> >we use LDA XC functional. That's why MBJ calculations can never be self
> consistence
> >with respect to the total energy. Is it possible to do a convergence test
> of band gaps with
> >increasing K points or plane wave cut-off? How to compare the convergence
> >of the potential of the MBJ and PBE case?
> >
> >with regards,
> >Bikash Patra,
> >NISER, Bhubaneswar, INDIA
> >
> >[t?sender=aYmlrYXNoLnBhdHJhQG5pc2VyLmFjLmlu&type=zerocontent&guid=ab387040-5e42-4e0c-83f5-91222164dc7d]
> ᐧ
> >
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